The Ideal Crystal Structure of Cristobalite X-I: A Bridge in SiO2 Densification

Shelton, Hannah; Bi, Tiange; Zurek, Eva; Smith, Jesse; Dera, Przemyslaw

doi:10.1021/acs.jpcc.8b04282

Title: The Ideal Crystal Structure of Cristobalite X-I: A Bridge in SiO₂ Densification

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Abstract

On compression of α-cristobalite SiO₂ to pressures above approximately 12 GPa, a new polymorph known as cristobalite X-I forms. The existence of cristobalite X-I has been known for several decades; however, consensus regarding its exact atomic arrangement has not yet been reached. The X-I phase constitutes an important step in the silica densification process, separating low-density tetrahedral framework phases from high-density octahedral polymorphs. It is the only nonquenchable high-density SiO₂ phase, which reverts to the low-density form on decompression at ambient temperature. Recently, an experimental study proposed an octahedral model of SiO₂ X-I with intrinsic structural defects involving partial Si site occupancies. In contrast, our new single-crystal synchrotron X-ray diffraction experiments have shown that the ideal structure of this phase should instead be described by a defect-free model, which does not require partial occupancies. Here, the structure of cristobalite X-I consists of octahedral chains with a 4-60°-2 zigzag chain geometry. This geometry has not been previously considered but is closely related to post-quartz, stishovite, and seifertite. In addition to the ideal, defect-free crystal structure, we also present a description of the defects that are most likely to form within the X-I phase. Density functional theory calculations support our observations, confirmingmore »« less

Authors:

^[1]; Bi, Tiange ^[2];

^[2]; Smith, Jesse ^[3]; Dera, Przemyslaw ^[1]

Univ. of Hawaii at Manoa, Honolulu, HI (United States)
SUNY Buffalo, NY (United States)
Carnegie Inst. of Washington, Argonne, IL (United States)

Publication Date:: Wed Jun 27 00:00:00 EDT 2018

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

OSTI Identifier:: 1464807

Grant/Contract Number:: AC02-06CH11357; NA0002006; FC52-08NA28554; EAR1440005; NA0001974; DMR1505817; FG02-99ER45775

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 122; Journal Issue: 30; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: ENGLISH

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; chemical structure; physical and chemical processes; mathematical methods; phase transitions; crystal structure

Citation Formats


                    Shelton, Hannah, Bi, Tiange, Zurek, Eva, Smith, Jesse, and Dera, Przemyslaw. The Ideal Crystal Structure of Cristobalite X-I: A Bridge in SiO2 Densification.  United States: N. p., 2018. 
Web.  doi:10.1021/acs.jpcc.8b04282.

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                    Shelton, Hannah, Bi, Tiange, Zurek, Eva, Smith, Jesse, & Dera, Przemyslaw. The Ideal Crystal Structure of Cristobalite X-I: A Bridge in SiO2 Densification.  United States.  https://doi.org/10.1021/acs.jpcc.8b04282

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                    Shelton, Hannah, Bi, Tiange, Zurek, Eva, Smith, Jesse, and Dera, Przemyslaw. Wed .  
"The Ideal Crystal Structure of Cristobalite X-I: A Bridge in SiO2 Densification".  United States.  https://doi.org/10.1021/acs.jpcc.8b04282.  https://www.osti.gov/servlets/purl/1464807.

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@article{osti_1464807,

  title        = {The Ideal Crystal Structure of Cristobalite X-I: A Bridge in SiO2 Densification},

  author       = {Shelton, Hannah and Bi, Tiange and Zurek, Eva and Smith, Jesse and Dera, Przemyslaw},

  abstractNote = {On compression of α-cristobalite SiO2 to pressures above approximately 12 GPa, a new polymorph known as cristobalite X-I forms. The existence of cristobalite X-I has been known for several decades; however, consensus regarding its exact atomic arrangement has not yet been reached. The X-I phase constitutes an important step in the silica densification process, separating low-density tetrahedral framework phases from high-density octahedral polymorphs. It is the only nonquenchable high-density SiO2 phase, which reverts to the low-density form on decompression at ambient temperature. Recently, an experimental study proposed an octahedral model of SiO2 X-I with intrinsic structural defects involving partial Si site occupancies. In contrast, our new single-crystal synchrotron X-ray diffraction experiments have shown that the ideal structure of this phase should instead be described by a defect-free model, which does not require partial occupancies. Here, the structure of cristobalite X-I consists of octahedral chains with a 4-60°-2 zigzag chain geometry. This geometry has not been previously considered but is closely related to post-quartz, stishovite, and seifertite. In addition to the ideal, defect-free crystal structure, we also present a description of the defects that are most likely to form within the X-I phase. Density functional theory calculations support our observations, confirming the dynamic stability of the X-I geometry and reasonably reproducing the pressure of the phase transformation. The enthalpy of cristobalite X-I is higher than stishovite and seifertite, but X-I is favored as a high-pressure successor of cristobalite due to a unique transformation pathway. Elastic and lattice dynamical properties of the X-I phase show intermediate values between stable tetrahedral and octahedral polymorphs, confirming the bridge-role of this phase in SiO2 densification.},

  doi          = {10.1021/acs.jpcc.8b04282},

  journal      = {Journal of Physical Chemistry. C},

  number       = 30,

  volume       = 122,

  place        = {United States},

  year         = {Wed Jun 27 00:00:00 EDT 2018},

  month        = {Wed Jun 27 00:00:00 EDT 2018}

}

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Title: The Ideal Crystal Structure of Cristobalite X-I: A Bridge in SiO2 Densification

Abstract

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Title: The Ideal Crystal Structure of Cristobalite X-I: A Bridge in SiO₂ Densification